Atomic processes in the deposition and sintering of ultrafine metal particles on MgO(001) as investigated by molecular dynamics and computer graphics

Miyamoto, Akira; Yamauchi, Ryo; Kubo, Momoji

doi:10.1016/0169-4332(94)90135-x

Cited by 17 publications

(16 citation statements)

References 10 publications

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“…2 and 3 are attracted to each other in the Ni/ YSZ multi-nanoparticle model (Fig.3(b)). This mutual attraction was also observed in previous MD sintering simulations of two titanium oxide nanoparticles without a substrate19,20 and of two palladium nanoparticles on a MgO(001) substrate17 during the initial stage. At 4 ps, nanoparticles no.…”

supporting

confidence: 83%

“…We investigated the sintering of two Pd clusters and two Au clusters on the MgO(001) substrate by using MD simulation. 17 We revealed that the sintering proceeds more slowly for Pd clusters than for Au clusters on the MgO(001) substrate. Zhu et al 18 performed MD simulations of the sintering of two Cu nanoparticles and found that deformation and densication of Cu nanoparticles are induced by large local shear stresses in the necks.…”

Section: Introductionmentioning

confidence: 86%

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Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method

Bai

Higuchi

et al. 2015

J. Mater. Chem. A

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Understanding the sintering mechanism in porous anodes is necessary for developing durable anodes suitable for use in solid oxide fuel cells. A multi-nanoparticle sintering simulation method based on molecular dynamics (MD) calculation was developed for this purpose [J. Xu et al., J. Phys. Chem. C, 2013, 117, 9663-9672]. The method can calculate the effect of the porous structure properties, such as porosity and framework structure, on the sintering, unlike previous sintering simulations with conventional nanoparticle models. We revealed that in a Ni/YSZ porous anode, the YSZ nanoparticle framework suppresses sintering of Ni nanoparticles by disrupting the growth of the neck between two Ni nanoparticles. In this paper, we used our method to reveal the effect of ceramic type on the sintering processes. We investigated the difference between the sintering and degradation processes in Ni/YSZ and Ni/ScSZ anodes. In the simulation, the degree of sintering of the Ni nanoparticles in Ni/ScSZ was smaller than that in Ni/YSZ. The stronger adhesion of Ni to ScSZ nanoparticles than to YSZ nanoparticles prevented the Ni nanoparticles from approaching each other in the Ni/ScSZ anode, inhibiting sintering. Our multi-nanoparticle sintering MD simulations revealed the different sintering processes for Ni nanoparticles in Ni/YSZ and Ni/ScSZ anodes. We also investigated the effect of sintering on degradation. The hydrogen adsorption sites and electrochemical reaction sites of the hydrogen oxidation decreased as the degree of sintering increased. A low degradation of the Ni/ScSZ anode relative to that of the Ni/YSZ anode was observed. Furthermore, we showed the effect of porosity on degradation induced by sintering in Ni/YSZ and Ni/ScSZ, and found an optimal porosity. These findings cannot be obtained by conventional two-or three-nanoparticle sintering MD simulations. Our multinanoparticle sintering simulation method is useful for revealing the types of ceramic suitable for inhibiting sintering and degradation in anodes, and can be used to design durable anodes.

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supporting

confidence: 83%

Section: Introductionmentioning

confidence: 86%

Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method

Bai

Higuchi

et al. 2015

J. Mater. Chem. A

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“…Therefore, our large-scale multi-nanoparticle MD sintering simulation provides a method for optimizing the particle size. The results presented in this study could not be obtained by previous MD sintering studies, − which could not consider the effects of the particle’s size and tortuosity on sintering and the effect of sintering on the gas diffusion properties. Our present large-scale MD simulation reflected the effect of the porous structure on sintering and clarified the change in the diffusion properties during sintering in the porous structure.…”

Section: Resultscontrasting

confidence: 61%

“…The degradation of gas diffusion performance in our sintering simulation results agrees well with the experimental results. Our large-scale multi-nanoparticle simulation reveals that the degradation of gas diffusion performance is strongly dependent on the degree of sintering, which could not be obtained from previous MD sintering studies with tens of thousands of atoms. − In addition, previous phase-field and Monte Carlo simulations − focused on predicting the porous structure evolution, and the effect of YSZ particle size on the sintering has not been revealed theoretically. To the best of our knowledge, this is the first study that uses the simulation method to reveal the effect of the particle size on sintering and the effect of sintering on the change in the porous structure on the atomic scale.…”

Section: Resultsmentioning

confidence: 59%

“…Molecular dynamics (MD) simulations provide a good platform for investigating the atomistic behaviors in SOFCs. − Several researchers have used MD simulations to investigate the sintering process of two Pd, two Cu, two Ag, and two Au nanoparticles on a support substrate. These studies focused on two-nanoparticle systems (Figure a) and explained the surface area loss and the effect of the substrate.…”

Section: Introductionmentioning

confidence: 99%

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Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles

Higuchi

Ozawa

et al. 2017

ACS Appl. Mater. Interfaces

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Ni sintering in the Ni/YSZ porous anode of a solid oxide fuel cell changes the porous structure, leading to degradation. Preventing sintering and degradation during operation is a great challenge. Usually, a sintering molecular dynamics (MD) simulation model consisting of two particles on a substrate is used; however, the model cannot reflect the porous structure effect on sintering. In our previous study, a multi-nanoparticle sintering modeling method with tens of thousands of atoms revealed the effect of the particle framework and porosity on sintering. However, the method cannot reveal the effect of the particle size on sintering and the effect of sintering on the change in the porous structure. In the present study, we report a strategy to reveal them in the porous structure by using our multi-nanoparticle modeling method and a parallel large-scale multimillion-atom MD simulator. We used this method to investigate the effect of YSZ particle size and tortuosity on sintering and degradation in the Ni/YSZ anodes. Our parallel large-scale MD simulation showed that the sintering degree decreased as the YSZ particle size decreased. The gas fuel diffusion path, which reflects the overpotential, was blocked by pore coalescence during sintering. The degradation of gas diffusion performance increased as the YSZ particle size increased. Furthermore, the gas diffusion performance was quantified by a tortuosity parameter and an optimal YSZ particle size, which is equal to that of Ni, was found for good diffusion after sintering. These findings cannot be obtained by previous MD sintering studies with tens of thousands of atoms. The present parallel large-scale multimillion-atom MD simulation makes it possible to clarify the effects of the particle size and tortuosity on sintering and degradation.

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Combinatorial Computational Chemistry Approach in the Design of New Catalysts and Functional Materials

et al. 2004

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Atomic processes in the deposition and sintering of ultrafine metal particles on MgO(001) as investigated by molecular dynamics and computer graphics

Cited by 17 publications

References 10 publications

Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method

Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method

Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles

Combinatorial Computational Chemistry Approach in the Design of New Catalysts and Functional Materials

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